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tsoc
openmm
Commits
98771719
"...ssh:/git@developer.sourcefind.cn:2222/tsoc/openmm.git" did not exist on "e4beb29036cc2fc93c9be08c4e4651ecc24576c7"
Commit
98771719
authored
Jul 14, 2011
by
Mark Friedrichs
Browse files
Minor mod for torsion-torsion
parent
b6790d94
Changes
1
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1 changed file
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3 additions
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3 deletions
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-3
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceTorsionTorsionForce.cpp
...src/SimTKReference/AmoebaReferenceTorsionTorsionForce.cpp
+3
-3
No files found.
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceTorsionTorsionForce.cpp
View file @
98771719
...
@@ -301,7 +301,7 @@ int AmoebaReferenceTorsionTorsionForce::checkTorsionSign(
...
@@ -301,7 +301,7 @@ int AmoebaReferenceTorsionTorsionForce::checkTorsionSign(
RealOpenMM
volume
=
deltaR
[
CA
][
0
]
*
(
deltaR
[
CB
][
1
]
*
deltaR
[
CD
][
2
]
-
deltaR
[
CB
][
2
]
*
deltaR
[
CD
][
1
]
)
+
RealOpenMM
volume
=
deltaR
[
CA
][
0
]
*
(
deltaR
[
CB
][
1
]
*
deltaR
[
CD
][
2
]
-
deltaR
[
CB
][
2
]
*
deltaR
[
CD
][
1
]
)
+
deltaR
[
CB
][
0
]
*
(
deltaR
[
CD
][
1
]
*
deltaR
[
CA
][
2
]
-
deltaR
[
CD
][
2
]
*
deltaR
[
CA
][
1
]
)
+
deltaR
[
CB
][
0
]
*
(
deltaR
[
CD
][
1
]
*
deltaR
[
CA
][
2
]
-
deltaR
[
CD
][
2
]
*
deltaR
[
CA
][
1
]
)
+
deltaR
[
CD
][
0
]
*
(
deltaR
[
CA
][
1
]
*
deltaR
[
CB
][
2
]
-
deltaR
[
CA
][
2
]
*
deltaR
[
CB
][
1
]
);
deltaR
[
CD
][
0
]
*
(
deltaR
[
CA
][
1
]
*
deltaR
[
CB
][
2
]
-
deltaR
[
CA
][
2
]
*
deltaR
[
CB
][
1
]
);
return
(
volume
>=
zero
?
one
:
-
one
);
return
(
volume
>=
zero
?
one
:
-
one
);
}
}
...
@@ -430,7 +430,7 @@ RealOpenMM AmoebaReferenceTorsionTorsionForce::calculateTorsionTorsionIxn( const
...
@@ -430,7 +430,7 @@ RealOpenMM AmoebaReferenceTorsionTorsionForce::calculateTorsionTorsionIxn( const
}
else
{
}
else
{
sign
=
one
;
sign
=
one
;
}
}
// bicubic interpolation
// bicubic interpolation
RealOpenMM
corners
[
2
][
2
];
RealOpenMM
corners
[
2
][
2
];
...
@@ -575,7 +575,7 @@ RealOpenMM AmoebaReferenceTorsionTorsionForce::calculateForceAndEnergy( int numT
...
@@ -575,7 +575,7 @@ RealOpenMM AmoebaReferenceTorsionTorsionForce::calculateForceAndEnergy( int numT
RealVec
forces
[
5
];
RealVec
forces
[
5
];
RealVec
*
chiralCheckAtom
;
RealVec
*
chiralCheckAtom
;
if
(
chiralCheckAtomIndex
>
=
0
){
if
(
chiralCheckAtomIndex
>
-
1
){
chiralCheckAtom
=
&
posData
[
chiralCheckAtomIndex
];
chiralCheckAtom
=
&
posData
[
chiralCheckAtomIndex
];
}
else
{
}
else
{
chiralCheckAtom
=
NULL
;
chiralCheckAtom
=
NULL
;
...
...
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